Issues

• QM/MM charge-shift boundary: the gradient on the extra boundary point charges (dipole-correction charges, RCD sites) is returned by the QM code but never applied to the atoms, so the QM/MM gradient is not the derivative of the QM/MM energy

  RagnarB83/ash#525 · Filter by author Alexander-the-Evil opened on Oct 6, 2026
  1

• QM/MM electrostatic embedding (OpenMMTheory): stale nonzero 1-4 exception chargeprods at QM/MM boundary corrupt embedding energy

  RagnarB83/ash#524 · Filter by author Alexander-the-Evil opened on Sep 25, 2026
  5

• DL-FIND fails after successful partial NumFreq Hessian calculation

  RagnarB83/ash#520 · Filter by author danielguion opened on Sep 4, 2026
  3

• PySCF theory - Spin orbit coupling

  RagnarB83/ash#506 · Filter by author mljchen102 opened on Jun 24, 2026
  5

• Extra point Sites on OPC water

  RagnarB83/ash#500 · Filter by author pramdhan opened on Jun 9, 2026
  7

• Seminario method or similair

  RagnarB83/ash#427 · Filter by author Erikna00 opened on Sep 28, 2024
  5

• NEB: cleanup

  RagnarB83/ash#367 · Filter by author RagnarB83 opened on Mar 22, 2023

• Dice interface

  RagnarB83/ash#357 · Filter by author RagnarB83 opened on Jan 30, 2023

• Timings for composite jobs

  RagnarB83/ash#356 · Filter by author RagnarB83 opened on Jan 30, 2023

• QMtheories: versions

  RagnarB83/ash#355 · Filter by author RagnarB83 opened on Jan 26, 2023

• add_atoms_to_system_CHARMM:

  RagnarB83/ash#354 · Filter by author RagnarB83 opened on Jan 12, 2023

• Interface to sparrow

  RagnarB83/ash#351 · Filter by author RagnarB83 opened on Nov 30, 2022

• CBS gradient

  RagnarB83/ash#350 · Filter by author RagnarB83 opened on Nov 30, 2022

• Dalton project

  RagnarB83/ash#348 · Filter by author RagnarB83 opened on Nov 23, 2022

• Logging

  RagnarB83/ash#340 · Filter by author RagnarB83 opened on Aug 25, 2022

• geometric interface fixes

  RagnarB83/ash#338 · Filter by author RagnarB83 opened on Aug 21, 2022

• Model Hessians

  RagnarB83/ash#337 · Filter by author RagnarB83 opened on Aug 20, 2022

• Singlepoint_fragments

  RagnarB83/ash#336 · Filter by author RagnarB83 opened on Aug 15, 2022
  1

• Locally dense approach

  RagnarB83/ash#335 · Filter by author RagnarB83 opened on Aug 15, 2022

• Numfreq parallelization

  RagnarB83/ash#331 · Filter by author RagnarB83 opened on Aug 8, 2022

• PythonCall debugging

  RagnarB83/ash#312 · Filter by author RagnarB83 opened on May 11, 2022
  1

• Defining atom indices lists for large systems

  RagnarB83/ash#296 · Filter by author RagnarB83 opened on Mar 23, 2022

• OpenMM issue: NPT simulations with frozen atoms give weird water behaviour

  RagnarB83/ash#295 · Filter by author RagnarB83 opened on Mar 23, 2022

• Automized Oxidation state assignment

  RagnarB83/ash#235 · Filter by author RagnarB83 opened on Feb 1, 2022

• Singlepoint/theory.run return inconsistency

  RagnarB83/ash#201 · Filter by author RagnarB83 opened on Dec 20, 2021